(2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane

C30H50O4 — CID 71725636

IUPAC(2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane
SMILESCC(C)=CCC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@H]1O[C@]1(C)CC[C@@H]1O[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C30H50O4/c1-21(2)11-9-17-27(5)25(33-27)15-19-29(7)23(31-29)13-14-24-30(8,32-24)20-16-26-28(6,34-26)18-10-12-22(3)4/h11-12,23-26H,9-10,13-20H2,1-8H3/t23-,24-,25+,26+,27+,28+,29-,30-/m1/s1
InChIKeyTTWNYYOCNNRBJF-BWNGVVAGSA-N
MW474.73 g/mol
LogP7.45
Rot. Bonds15

About (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane

(2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane (PubChem CID 71725636) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane
PubChem CID71725636
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane
SMILESCC(C)=CCC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@H]1O[C@]1(C)CC[C@@H]1O[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C30H50O4/c1-21(2)11-9-17-27(5)25(33-27)15-19-29(7)23(31-29)13-14-24-30(8,32-24)20-16-26-28(6,34-26)18-10-12-22(3)4/h11-12,23-26H,9-10,13-20H2,1-8H3/t23-,24-,25+,26+,27+,28+,29-,30-/m1/s1
InChIKeyTTWNYYOCNNRBJF-BWNGVVAGSA-N
XLogP7.45
TPSA50.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane with MolForge

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Related Compounds

(8Z)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene
CID 101215174
2-Methyl-2-(4-methyl-pent-3-enyl)-3-[(3E,7E)-3,8,12-trimethyl-14-(3-methyl-oxiranyl)-tetradeca-3,7-dienyl]-oxirane
CID 44306332
2,2-dimethyl-3-[3,7,12-trimethyl-14-[3-methyl-3-(4-methyl-3-pentenyl)-2-oxiranyl]-(3E,7E,11E)-3,7,11-tetradecatrienyl]oxirane
CID 44274513
(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene
CID 101316745
Humulene diepoxide A
CID 91750742
(3S)-2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]tetradeca-3,7,11-trienyl]oxirane
CID 44320642
(1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene
CID 164613726
(2S,3S)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(3R,7S)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxiran-2-yl]ethyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane
CID 162996030
2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol
CID 163083722
(1R,2E,6R,8R,11E,15R)-3-(2-methoxypropan-2-yl)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene
CID 10711803
Diepoxidized farnesyl acetate
CID 172916388
diepoxycembrene A
CID 163008483

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane?
The IUPAC name of (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane (CID 71725636) is (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane.
What is the SMILES notation for (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane?
The canonical SMILES for (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane is CC(C)=CCC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@H]1O[C@]1(C)CC[C@@H]1O[C@@]1(C)CCC=C(C)C.
What is the InChIKey of (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane?
The InChIKey is TTWNYYOCNNRBJF-BWNGVVAGSA-N. The full InChI is InChI=1S/C30H50O4/c1-21(2)11-9-17-27(5)25(33-27)15-19-29(7)23(31-29)13-14-24-30(8,32-24)20-16-26-28(6,34-26)18-10-12-22(3)4/h11-12,23-26H,9-10,13-20H2,1-8H3/t23-,24-,25+,26+,27+,28+,29-,30-/m1/s1.
What are the key properties of (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane?
(2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane has a molecular weight of 474.73 g/mol, XLogP of 7.45, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane is sourced from PubChem (CID 71725636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).